chemaxonpropertyfilter
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- | ====== ChemAxon property filter ====== | ||
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- | {{: | ||
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- | With the ChemAxon property filter, molecules can be filtered out based on their properties, such as Mass, logP, etc. | ||
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- | Physicochemical properties critically affect pharmacokinetic and pharmacodynamic properties of ligands. For example, high logP (> 5) and molecular weight (> 500 g/mol) are typically associated with unsuitable [[http:// | ||
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- | ===== When to use ===== | ||
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- | It is recommended to use property filtering in each screening workflow to narrow down the search space for the most relevant molecules. For general small-molecule drug discovery projects where the goal is to develop an orally active agent, the number of [[http:// | ||
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- | ===== How to use ===== | ||
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- | It is recommended to adjust the ChemAxon property filter to the actual project. For example boundaries might be defined based on the properties of known reference ligands acting on the target. If all reference ligands contain an H-bond donor functionality, | ||
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- | ===== List of available properties ===== | ||
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- | **[[propertieschemaxon|ChemAxon properties]]** | ||
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- | ===== Results ===== | ||
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- | * Molecules satisfying search criteria | ||
- | * All properties included in the ChemAxon property filter will be displayed in List and Table views | ||
- | * Any other ChemAxon properties can be displayed in Table view by clicking on the “Change table display options” link | ||
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- | ===== Access ===== | ||
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- | ChemAxon properties for the mcule database precalculated with default parameters can be accessed by [[subscriptionpackages|subscribing]] to the ChemAxon Property package (Access package option). | ||
chemaxonpropertyfilter.1352304517.txt.gz · Last modified: 2012/11/07 16:08 by rkiss